5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one

C27H25N5O2 — CID 69430551

IUPAC5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one
SMILESCN1CCN(c2ncc(-c3cc(-c4ccc5c(c4)CCC5=O)c(-c4ccncc4)o3)cn2)CC1
InChIInChI=1S/C27H25N5O2/c1-31-10-12-32(13-11-31)27-29-16-21(17-30-27)25-15-23(26(34-25)18-6-8-28-9-7-18)20-2-4-22-19(14-20)3-5-24(22)33/h2,4,6-9,14-17H,3,5,10-13H2,1H3
InChIKeyFTXUBHNODLNGGO-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.35
Rot. Bonds4

About 5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one

5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one (PubChem CID 69430551) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one
PubChem CID69430551
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one
SMILESCN1CCN(c2ncc(-c3cc(-c4ccc5c(c4)CCC5=O)c(-c4ccncc4)o3)cn2)CC1
InChIInChI=1S/C27H25N5O2/c1-31-10-12-32(13-11-31)27-29-16-21(17-30-27)25-15-23(26(34-25)18-6-8-28-9-7-18)20-2-4-22-19(14-20)3-5-24(22)33/h2,4,6-9,14-17H,3,5,10-13H2,1H3
InChIKeyFTXUBHNODLNGGO-UHFFFAOYSA-N
XLogP4.35
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one (CID 69430551) is 5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one is CN1CCN(c2ncc(-c3cc(-c4ccc5c(c4)CCC5=O)c(-c4ccncc4)o3)cn2)CC1.
What is the InChIKey of 5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one?
The InChIKey is FTXUBHNODLNGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-31-10-12-32(13-11-31)27-29-16-21(17-30-27)25-15-23(26(34-25)18-6-8-28-9-7-18)20-2-4-22-19(14-20)3-5-24(22)33/h2,4,6-9,14-17H,3,5,10-13H2,1H3.
What are the key properties of 5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one?
5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one has a molecular weight of 451.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 69430551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).